1-chloro-2-cyclohexyl-3-ethynylbenzene

C14H15Cl — CID 154412634

IUPAC1-chloro-2-cyclohexyl-3-ethynylbenzene
SMILESC#Cc1cccc(Cl)c1C1CCCCC1
InChIInChI=1S/C14H15Cl/c1-2-11-9-6-10-13(15)14(11)12-7-4-3-5-8-12/h1,6,9-10,12H,3-5,7-8H2
InChIKeyFHWUDJITPGVVGK-UHFFFAOYSA-N
MW218.73 g/mol
LogP4.37
Rot. Bonds1

About 1-chloro-2-cyclohexyl-3-ethynylbenzene

1-chloro-2-cyclohexyl-3-ethynylbenzene (PubChem CID 154412634) has the molecular formula C14H15Cl and a molecular weight of 218.73 g/mol. Its IUPAC name is 1-chloro-2-cyclohexyl-3-ethynylbenzene.

Molecular Properties

Compound Name1-chloro-2-cyclohexyl-3-ethynylbenzene
PubChem CID154412634
Molecular FormulaC14H15Cl
Molecular Weight218.73 g/mol
Exact Mass218.09
IUPAC Name1-chloro-2-cyclohexyl-3-ethynylbenzene
SMILESC#Cc1cccc(Cl)c1C1CCCCC1
InChIInChI=1S/C14H15Cl/c1-2-11-9-6-10-13(15)14(11)12-7-4-3-5-8-12/h1,6,9-10,12H,3-5,7-8H2
InChIKeyFHWUDJITPGVVGK-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-cyclohexyl-3-ethynylbenzene?
The IUPAC name of 1-chloro-2-cyclohexyl-3-ethynylbenzene (CID 154412634) is 1-chloro-2-cyclohexyl-3-ethynylbenzene.
What is the SMILES notation for 1-chloro-2-cyclohexyl-3-ethynylbenzene?
The canonical SMILES for 1-chloro-2-cyclohexyl-3-ethynylbenzene is C#Cc1cccc(Cl)c1C1CCCCC1.
What is the InChIKey of 1-chloro-2-cyclohexyl-3-ethynylbenzene?
The InChIKey is FHWUDJITPGVVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl/c1-2-11-9-6-10-13(15)14(11)12-7-4-3-5-8-12/h1,6,9-10,12H,3-5,7-8H2.
What are the key properties of 1-chloro-2-cyclohexyl-3-ethynylbenzene?
1-chloro-2-cyclohexyl-3-ethynylbenzene has a molecular weight of 218.73 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-cyclohexyl-3-ethynylbenzene is sourced from PubChem (CID 154412634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).